N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

C20H29N2OS+ — CID 8999709

IUPACN-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@@H]1c2ccsc2CC[NH+]1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2OS/c1-13-17-3-5-24-18(17)2-4-22(13)12-19(23)21-20-9-14-6-15(10-20)8-16(7-14)11-20/h3,5,13-16H,2,4,6-12H2,1H3,(H,21,23)/p+1/t13-,14?,15?,16?,20?/m1/s1
InChIKeyNQPHPYHYKUPAIN-XXWNAHEMSA-O
MW345.53 g/mol
LogP2.34
Rot. Bonds3

About N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide

N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 8999709) has the molecular formula C20H29N2OS+ and a molecular weight of 345.53 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID8999709
Molecular FormulaC20H29N2OS+
Molecular Weight345.53 g/mol
Exact Mass345.20
IUPAC NameN-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESC[C@@H]1c2ccsc2CC[NH+]1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2OS/c1-13-17-3-5-24-18(17)2-4-22(13)12-19(23)21-20-9-14-6-15(10-20)8-16(7-14)11-20/h3,5,13-16H,2,4,6-12H2,1H3,(H,21,23)/p+1/t13-,14?,15?,16?,20?/m1/s1
InChIKeyNQPHPYHYKUPAIN-XXWNAHEMSA-O
XLogP2.34
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
N-[2,6-di(propan-2-yl)phenyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000098
N-(2-acetylphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000226
dimethyl 5-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 9000301
N-(2,3-dichlorophenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999932
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8999626
N-[2-(2-methoxyphenoxy)ethyl]-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000748
N-(3-chloro-2-methylphenyl)-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]acetamide
CID 9000716
ethyl 4-cyclopropyl-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000282
ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000285
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (CID 8999709) is N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is C[C@@H]1c2ccsc2CC[NH+]1CC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is NQPHPYHYKUPAIN-XXWNAHEMSA-O. The full InChI is InChI=1S/C20H28N2OS/c1-13-17-3-5-24-18(17)2-4-22(13)12-19(23)21-20-9-14-6-15(10-20)8-16(7-14)11-20/h3,5,13-16H,2,4,6-12H2,1H3,(H,21,23)/p+1/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 345.53 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 8999709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).